GENERAL INFO

Title: 000187141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 4 P 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1507.71491154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1495 -1.7622 1.3115 2.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1853 -110.5516 -122.3903 0.2213 -6.9119 2.2289

JOB |

Energies

Energy Value Units
SCF Done: -1507.71502439 Eh
Zero-point correction 0.292572 Eh
Thermal correction to Energy 0.312556 Eh
Thermal correction to Enthalpy 0.313500 Eh
Thermal correction to Gibbs Free Energy 0.240842 Eh
Sum of electronic and zero-point Energies -1507.422452 Eh
Sum of electronic and thermal Energies -1507.402469 Eh
Sum of electronic and thermal Enthalpies -1507.401525 Eh
Sum of electronic and thermal Free Energies -1507.474182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4719 0.6868 -1.8715 2.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9252 -112.5685 -123.1845 2.9555 6.5225 -3.9440

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